1,3,4-thiadiazol-2-ylmethyl 2-[(4-fluorophenyl)methoxy]benzoate

C17H13FN2O3S — CID 146148643

IUPAC1,3,4-thiadiazol-2-ylmethyl 2-[(4-fluorophenyl)methoxy]benzoate
SMILESO=C(OCc1nncs1)c1ccccc1OCc1ccc(F)cc1
InChIInChI=1S/C17H13FN2O3S/c18-13-7-5-12(6-8-13)9-22-15-4-2-1-3-14(15)17(21)23-10-16-20-19-11-24-16/h1-8,11H,9-10H2
InChIKeyZOZDOBCIYLFFMU-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.61
Rot. Bonds6

About 1,3,4-thiadiazol-2-ylmethyl 2-[(4-fluorophenyl)methoxy]benzoate

1,3,4-thiadiazol-2-ylmethyl 2-[(4-fluorophenyl)methoxy]benzoate (PubChem CID 146148643) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is 1,3,4-thiadiazol-2-ylmethyl 2-[(4-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Name1,3,4-thiadiazol-2-ylmethyl 2-[(4-fluorophenyl)methoxy]benzoate
PubChem CID146148643
Molecular FormulaC17H13FN2O3S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC Name1,3,4-thiadiazol-2-ylmethyl 2-[(4-fluorophenyl)methoxy]benzoate
SMILESO=C(OCc1nncs1)c1ccccc1OCc1ccc(F)cc1
InChIInChI=1S/C17H13FN2O3S/c18-13-7-5-12(6-8-13)9-22-15-4-2-1-3-14(15)17(21)23-10-16-20-19-11-24-16/h1-8,11H,9-10H2
InChIKeyZOZDOBCIYLFFMU-UHFFFAOYSA-N
XLogP3.61
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-bromophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 23768164
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 26920083
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 7439931
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 7439920
ethyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186194
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(4-fluorophenyl)methoxy]benzoate
CID 29362114
methyl 3-[[2-[(4-fluorophenyl)methoxy]benzoyl]amino]thiophene-2-carboxylate
CID 26704872
N-(2-amino-2-methylpropyl)-2-[(4-fluorophenyl)methoxy]benzamide;hydrochloride
CID 119626985
2-[(4-carbamothioylphenyl)methoxy]benzamide
CID 24702610
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 2116978
2-[(4-fluorophenyl)methoxy]-N'-phenylbenzohydrazide
CID 78774963

Frequently Asked Questions

What is the IUPAC name of 1,3,4-thiadiazol-2-ylmethyl 2-[(4-fluorophenyl)methoxy]benzoate?
The IUPAC name of 1,3,4-thiadiazol-2-ylmethyl 2-[(4-fluorophenyl)methoxy]benzoate (CID 146148643) is 1,3,4-thiadiazol-2-ylmethyl 2-[(4-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for 1,3,4-thiadiazol-2-ylmethyl 2-[(4-fluorophenyl)methoxy]benzoate?
The canonical SMILES for 1,3,4-thiadiazol-2-ylmethyl 2-[(4-fluorophenyl)methoxy]benzoate is O=C(OCc1nncs1)c1ccccc1OCc1ccc(F)cc1.
What is the InChIKey of 1,3,4-thiadiazol-2-ylmethyl 2-[(4-fluorophenyl)methoxy]benzoate?
The InChIKey is ZOZDOBCIYLFFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3S/c18-13-7-5-12(6-8-13)9-22-15-4-2-1-3-14(15)17(21)23-10-16-20-19-11-24-16/h1-8,11H,9-10H2.
What are the key properties of 1,3,4-thiadiazol-2-ylmethyl 2-[(4-fluorophenyl)methoxy]benzoate?
1,3,4-thiadiazol-2-ylmethyl 2-[(4-fluorophenyl)methoxy]benzoate has a molecular weight of 344.37 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-thiadiazol-2-ylmethyl 2-[(4-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 146148643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).